Changeset 561b94
- Timestamp:
- Jul 28, 2015, 1:42:52 PM (9 years ago)
- Branches:
- Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable
- Children:
- 883ea0
- Parents:
- f27c2c
- git-author:
- Frederik Heber <heber@…> (06/19/15 17:35:50)
- git-committer:
- Frederik Heber <heber@…> (07/28/15 13:42:52)
- Location:
- tests
- Files:
-
- 2 edited
Legend:
- Unmodified
- Added
- Removed
-
tests/GuiChecks/Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at
rf27c2c r561b94 24 24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/pre/test.conf $file], 0) 25 25 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore]) 26 AT_CHECK([../../molecuilder --dry-run -i $file --subgraph-dissection --verbose 1 --select-molecule-by-id 0 --select-molecules-atoms --fragment-molecule BondFragment --distance 1.55 --order 2 --fragment-automation --fragment-executable /bin/false --no-dry-run --store-session session-fragmentation-fragmentation-automation.py --session-type python], 0 26 AT_CHECK([../../molecuilder --dry-run -i $file --subgraph-dissection --verbose 1 --select-molecule-by-id 0 --select-molecules-atoms --fragment-molecule BondFragment --distance 1.55 --order 2 --fragment-automation --fragment-executable /bin/false --no-dry-run --store-session session-fragmentation-fragmentation-automation.py --session-type python], 0, [stdout], [stderr]) 27 27 AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-fragmentation-automation.py >session-fragmentation-fragmentation-automation_new.py], 0, [ignore], [ignore]) 28 AT_CHECK([../../molecuilderguitest session-fragmentation-fragmentation-automation_new.py], 29 5, [stdout], [stderr]) 28 AT_CHECK([../../molecuilderguitest session-fragmentation-fragmentation-automation_new.py], 5, [stdout], [stderr]) 30 29 31 30 AT_CLEANUP … … 37 36 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/pre/test.conf $file], 0) 38 37 AT_CHECK([chmod u+w $file], 0, [ignore], [ignore]) 39 AT_CHECK([../../molecuilder -i $file --subgraph-dissection --verbose 1 --select-molecule-by-id 0 --select-molecules-atoms --fragment-molecule BondFragment --distance 1.55 --order 2 --fragment-automation --fragment-executable /bin/false \40 --analyse-fragment-results --fragment-prefix $FILENAME --fragment-resultfile ${FILENAME}_results.dat], 41 38 AT_CHECK([../../molecuilder --dry-run -i $file --subgraph-dissection --verbose 1 --select-molecule-by-id 0 --select-molecules-atoms --fragment-molecule BondFragment --distance 1.55 --order 2 --fragment-automation --fragment-executable /bin/false --analyse-fragment-results --fragment-prefix $FILENAME --fragment-resultfile ${FILENAME}_results.dat --no-dry-run --store-session session-fragmentation-fragmentation-automation.py --session-type python], 0, [stdout], [stderr]) 39 AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-fragmentation-automation.py >session-fragmentation-fragmentation-automation_new.py], 0, [ignore], [ignore]) 40 AT_CHECK([../../molecuilderguitest session-fragmentation-fragmentation-automation_new.py], 5, [stdout], [stderr]) 42 41 43 42 AT_CLEANUP -
tests/regression/Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at
rf27c2c r561b94 34 34 --order 2 \ 35 35 --fragment-automation \ 36 --fragment-executable /bin/false], 37 5, [stdout], [stderr]) 36 --fragment-executable /bin/false], 5, [stdout], [stderr]) 38 37 39 38 AT_CLEANUP … … 55 54 --order 2 \ 56 55 --fragment-automation \ 57 --fragment-executable /bin/false \ 56 --fragment-executable /bin/false \ 58 57 --analyse-fragment-results \ 59 58 --fragment-prefix $FILENAME \ 60 --fragment-resultfile ${FILENAME}_results.dat], 61 5, [stdout], [stderr]) 59 --fragment-resultfile ${FILENAME}_results.dat], 5, [stdout], [stderr]) 62 60 63 61 AT_CLEANUP
Note:
See TracChangeset
for help on using the changeset viewer.